CID 10397359

Ethyl 2-hydroxy-4-(methylsulfanyl)butanoate

Structural Information

Molecular Formula

C₇H₁₄O₃S

SMILES

CCOC(=O)C(CCSC)O

InChI

InChI=1S/C7H14O3S/c1-3-10-7(9)6(8)4-5-11-2/h6,8H,3-5H2,1-2H3

InChIKey

MCEPYJYPIASGNF-UHFFFAOYSA-N

Compound name

ethyl 2-hydroxy-4-methylsulfanylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 178.06636 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	179.07364	139.1
[M+Na]+	201.05558	145.0
[M-H]-	177.05908	137.9
[M+NH4]+	196.10018	159.0
[M+K]+	217.02952	144.2
[M+H-H2O]+	161.06362	134.1
[M+HCOO]-	223.06456	154.4
[M+CH3COO]-	237.08021	177.4
[M+Na-2H]-	199.04103	139.3
[M]+	178.06581	143.2
[M]-	178.06691	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe